'Wrong' bond interactions at inversion domain boundaries in GaAs

Abstract

Electronic structure calculations of GaAs inversion-domain boundaries (IDBs) on different planes are reported. The resulting interface energies are analyzed in terms of the number of 'wrong' bonds (Ga-Ga and As-As) and their mutual compensation. The compensation energy varies roughly inversely proportionally to the distance between the wrong bonds. This favors local compensation in stoichiometric material. This automatically occurs for 110-plane planes or by chemical reconstruction for other planes. Ga-rich IDBs are predicted to have low energy in either Ga-rich or n-type material.